benzoic acid;methyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate

C26H27NO6 — CID 175238314

IUPACbenzoic acid;methyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate
SMILESCCN(CC)c1ccc(C(=O)c2ccccc2C(=O)OC)c(O)c1.O=C(O)c1ccccc1
InChIInChI=1S/C19H21NO4.C7H6O2/c1-4-20(5-2)13-10-11-16(17(21)12-13)18(22)14-8-6-7-9-15(14)19(23)24-3;8-7(9)6-4-2-1-3-5-6/h6-12,21H,4-5H2,1-3H3;1-5H,(H,8,9)
InChIKeyBGJTUMNRMMAJMR-UHFFFAOYSA-N
MW449.50 g/mol
LogP4.64
Rot. Bonds7

About benzoic acid;methyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate

benzoic acid;methyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate (PubChem CID 175238314) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is benzoic acid;methyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate.

Molecular Properties

Compound Namebenzoic acid;methyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate
PubChem CID175238314
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Namebenzoic acid;methyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate
SMILESCCN(CC)c1ccc(C(=O)c2ccccc2C(=O)OC)c(O)c1.O=C(O)c1ccccc1
InChIInChI=1S/C19H21NO4.C7H6O2/c1-4-20(5-2)13-10-11-16(17(21)12-13)18(22)14-8-6-7-9-15(14)19(23)24-3;8-7(9)6-4-2-1-3-5-6/h6-12,21H,4-5H2,1-3H3;1-5H,(H,8,9)
InChIKeyBGJTUMNRMMAJMR-UHFFFAOYSA-N
XLogP4.64
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;methyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate?
The IUPAC name of benzoic acid;methyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate (CID 175238314) is benzoic acid;methyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate.
What is the SMILES notation for benzoic acid;methyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate?
The canonical SMILES for benzoic acid;methyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate is CCN(CC)c1ccc(C(=O)c2ccccc2C(=O)OC)c(O)c1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;methyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate?
The InChIKey is BGJTUMNRMMAJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4.C7H6O2/c1-4-20(5-2)13-10-11-16(17(21)12-13)18(22)14-8-6-7-9-15(14)19(23)24-3;8-7(9)6-4-2-1-3-5-6/h6-12,21H,4-5H2,1-3H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;methyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate?
benzoic acid;methyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate has a molecular weight of 449.50 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;methyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate is sourced from PubChem (CID 175238314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).